USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 67:sc= -1.53! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0857 F(o=-0.83,f=-0.086) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.924! (180deg=-3.03!) USER MOD Single : A 19 SER OG : rot -116:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot 96:sc= 1.5 USER MOD Single : A 25 MET CE :methyl 175:sc= -10.5! (180deg=-10.6!) USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= 1.17 (180deg=-0.236) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.346 K(o=0.35,f=-11!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -39:sc= 0.00532 USER MOD Single : A 38 ASN : amide:sc= 0.0556 K(o=0.056,f=-10!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.58 K(o=-2.6,f=-3.2) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.0372 F(o=-1.6!,f=-0.037) USER MOD Single : A 57 TYR OH : rot 18:sc= 0.33 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -101:sc= 1.08 (180deg=-0.185) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.365 0.373 5.902 1.00 0.40 N ATOM 91 CA GLU A 7 -10.258 1.290 6.169 1.00 0.30 C ATOM 92 C GLU A 7 -9.687 1.805 4.852 1.00 0.21 C ATOM 93 O GLU A 7 -9.333 1.014 3.977 1.00 0.27 O ATOM 94 CB GLU A 7 -9.163 0.565 6.962 1.00 0.41 C ATOM 95 CG GLU A 7 -8.682 1.291 8.213 1.00 0.62 C ATOM 96 CD GLU A 7 -8.515 2.781 8.013 1.00 0.89 C ATOM 97 OE1 GLU A 7 -9.506 3.524 8.167 1.00 1.75 O ATOM 98 OE2 GLU A 7 -7.386 3.215 7.720 1.00 1.62 O ATOM 0 HA GLU A 7 -10.624 2.133 6.755 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.536 -0.417 7.252 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.309 0.401 6.305 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.392 1.117 9.021 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.730 0.865 8.529 1.00 0.62 H new ATOM 105 N LEU A 8 -9.611 3.115 4.700 1.00 0.28 N ATOM 106 CA LEU A 8 -9.108 3.689 3.466 1.00 0.22 C ATOM 107 C LEU A 8 -7.877 4.531 3.674 1.00 0.18 C ATOM 108 O LEU A 8 -7.680 5.154 4.719 1.00 0.23 O ATOM 109 CB LEU A 8 -10.180 4.528 2.785 1.00 0.25 C ATOM 110 CG LEU A 8 -11.412 3.740 2.376 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.535 4.661 1.912 1.00 0.38 C ATOM 112 CD2 LEU A 8 -11.067 2.719 1.304 1.00 0.32 C ATOM 0 H LEU A 8 -9.888 3.795 5.408 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.833 2.848 2.829 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.481 5.331 3.458 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.751 4.998 1.900 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.770 3.204 3.255 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.401 4.064 1.627 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.810 5.336 2.723 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.197 5.243 1.054 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.964 2.166 1.026 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.671 3.232 0.428 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.318 2.026 1.689 1.00 0.32 H new ATOM 124 N VAL A 9 -7.064 4.547 2.647 1.00 0.13 N ATOM 125 CA VAL A 9 -5.830 5.310 2.646 1.00 0.12 C ATOM 126 C VAL A 9 -5.642 6.052 1.335 1.00 0.11 C ATOM 127 O VAL A 9 -6.193 5.673 0.298 1.00 0.11 O ATOM 128 CB VAL A 9 -4.595 4.422 2.877 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.441 4.085 4.341 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.671 3.161 2.042 1.00 0.13 C ATOM 0 H VAL A 9 -7.235 4.032 1.784 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.918 6.019 3.469 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.715 4.983 2.563 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.561 3.457 4.479 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.324 5.004 4.916 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.326 3.551 4.686 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.786 2.551 2.223 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.563 2.597 2.315 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.718 3.426 0.986 1.00 0.13 H new ATOM 140 N LEU A 10 -4.856 7.106 1.398 1.00 0.11 N ATOM 141 CA LEU A 10 -4.553 7.922 0.236 1.00 0.11 C ATOM 142 C LEU A 10 -3.121 7.674 -0.199 1.00 0.11 C ATOM 143 O LEU A 10 -2.217 7.670 0.635 1.00 0.12 O ATOM 144 CB LEU A 10 -4.735 9.406 0.562 1.00 0.13 C ATOM 145 CG LEU A 10 -4.314 10.367 -0.552 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.468 10.609 -1.510 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.808 11.677 0.030 1.00 0.18 C ATOM 0 H LEU A 10 -4.407 7.424 2.257 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.236 7.651 -0.569 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.784 9.585 0.799 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.161 9.639 1.459 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.497 9.910 -1.111 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.151 11.295 -2.296 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.775 9.663 -1.956 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.307 11.043 -0.966 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.514 12.345 -0.779 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.599 12.144 0.617 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -2.948 11.482 0.670 1.00 0.18 H new ATOM 159 N ALA A 11 -2.920 7.442 -1.484 1.00 0.11 N ATOM 160 CA ALA A 11 -1.582 7.207 -2.002 1.00 0.12 C ATOM 161 C ALA A 11 -0.839 8.526 -2.201 1.00 0.12 C ATOM 162 O ALA A 11 -1.187 9.317 -3.082 1.00 0.14 O ATOM 163 CB ALA A 11 -1.648 6.435 -3.309 1.00 0.13 C ATOM 0 H ALA A 11 -3.660 7.411 -2.185 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.033 6.612 -1.272 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.638 6.267 -3.684 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.137 5.475 -3.140 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.216 7.008 -4.042 1.00 0.13 H new ATOM 169 N LEU A 12 0.165 8.760 -1.365 1.00 0.13 N ATOM 170 CA LEU A 12 0.968 9.972 -1.417 1.00 0.14 C ATOM 171 C LEU A 12 1.892 10.002 -2.629 1.00 0.15 C ATOM 172 O LEU A 12 2.101 11.054 -3.230 1.00 0.19 O ATOM 173 CB LEU A 12 1.816 10.093 -0.150 1.00 0.16 C ATOM 174 CG LEU A 12 1.073 10.612 1.079 1.00 0.17 C ATOM 175 CD1 LEU A 12 0.063 9.600 1.573 1.00 0.15 C ATOM 176 CD2 LEU A 12 2.048 10.974 2.193 1.00 0.21 C ATOM 0 H LEU A 12 0.445 8.111 -0.630 1.00 0.13 H new ATOM 0 HA LEU A 12 0.274 10.809 -1.496 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.234 9.114 0.084 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.656 10.757 -0.355 1.00 0.16 H new ATOM 0 HG LEU A 12 0.537 11.514 0.784 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.451 9.996 2.449 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.664 9.398 0.786 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.575 8.676 1.840 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.494 11.341 3.057 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.620 10.091 2.477 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.729 11.750 1.843 1.00 0.21 H new ATOM 188 N TYR A 13 2.460 8.856 -2.981 1.00 0.15 N ATOM 189 CA TYR A 13 3.384 8.790 -4.107 1.00 0.17 C ATOM 190 C TYR A 13 3.130 7.547 -4.940 1.00 0.16 C ATOM 191 O TYR A 13 2.369 6.669 -4.538 1.00 0.16 O ATOM 192 CB TYR A 13 4.843 8.772 -3.618 1.00 0.19 C ATOM 193 CG TYR A 13 5.091 9.583 -2.367 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.270 10.959 -2.430 1.00 0.20 C ATOM 195 CD2 TYR A 13 5.141 8.969 -1.123 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.491 11.700 -1.287 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.361 9.705 0.024 1.00 0.19 C ATOM 198 CZ TYR A 13 5.534 11.071 -0.064 1.00 0.21 C ATOM 199 OH TYR A 13 5.752 11.812 1.077 1.00 0.24 O ATOM 0 H TYR A 13 2.300 7.966 -2.508 1.00 0.15 H new ATOM 0 HA TYR A 13 3.218 9.677 -4.718 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.139 7.739 -3.432 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.485 9.149 -4.414 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.236 11.456 -3.388 1.00 0.20 H new ATOM 0 HD2 TYR A 13 5.006 7.900 -1.051 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.630 12.769 -1.352 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.398 9.214 0.985 1.00 0.19 H new ATOM 0 HH TYR A 13 5.753 11.219 1.857 1.00 0.24 H new ATOM 209 N ASP A 14 3.764 7.487 -6.102 1.00 0.17 N ATOM 210 CA ASP A 14 3.643 6.346 -6.979 1.00 0.17 C ATOM 211 C ASP A 14 4.531 5.237 -6.462 1.00 0.16 C ATOM 212 O ASP A 14 5.609 5.488 -5.920 1.00 0.21 O ATOM 213 CB ASP A 14 4.039 6.701 -8.423 1.00 0.23 C ATOM 214 CG ASP A 14 5.471 7.183 -8.552 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.707 8.400 -8.388 1.00 2.02 O ATOM 216 OD2 ASP A 14 6.362 6.353 -8.845 1.00 1.06 O ATOM 0 H ASP A 14 4.371 8.226 -6.456 1.00 0.17 H new ATOM 0 HA ASP A 14 2.602 6.024 -6.991 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.900 5.825 -9.056 1.00 0.23 H new ATOM 0 HB3 ASP A 14 3.368 7.474 -8.797 1.00 0.23 H new ATOM 221 N TYR A 15 4.062 4.027 -6.601 1.00 0.13 N ATOM 222 CA TYR A 15 4.811 2.869 -6.159 1.00 0.12 C ATOM 223 C TYR A 15 4.594 1.705 -7.110 1.00 0.14 C ATOM 224 O TYR A 15 3.497 1.527 -7.638 1.00 0.18 O ATOM 225 CB TYR A 15 4.400 2.462 -4.744 1.00 0.13 C ATOM 226 CG TYR A 15 5.138 1.241 -4.256 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.497 1.301 -3.982 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.485 0.028 -4.089 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.184 0.189 -3.552 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.168 -1.092 -3.658 1.00 0.26 C ATOM 231 CZ TYR A 15 6.518 -1.007 -3.391 1.00 0.29 C ATOM 232 OH TYR A 15 7.203 -2.114 -2.955 1.00 0.37 O ATOM 0 H TYR A 15 3.158 3.810 -7.020 1.00 0.13 H new ATOM 0 HA TYR A 15 5.868 3.134 -6.152 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.587 3.292 -4.062 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.328 2.267 -4.723 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.024 2.235 -4.108 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.428 -0.041 -4.299 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.241 0.253 -3.341 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.647 -2.030 -3.531 1.00 0.26 H new ATOM 0 HH TYR A 15 7.499 -1.973 -2.031 1.00 0.37 H new ATOM 242 N GLN A 16 5.635 0.917 -7.319 1.00 0.14 N ATOM 243 CA GLN A 16 5.555 -0.229 -8.207 1.00 0.18 C ATOM 244 C GLN A 16 5.816 -1.510 -7.429 1.00 0.16 C ATOM 245 O GLN A 16 6.730 -1.566 -6.607 1.00 0.18 O ATOM 246 CB GLN A 16 6.569 -0.093 -9.342 1.00 0.25 C ATOM 247 CG GLN A 16 6.168 -0.829 -10.606 1.00 0.65 C ATOM 248 CD GLN A 16 5.663 0.102 -11.692 1.00 0.91 C ATOM 249 OE1 GLN A 16 5.093 1.231 -11.297 1.00 1.25 O flip ATOM 250 NE2 GLN A 16 5.791 -0.190 -12.880 1.00 1.92 N flip ATOM 0 H GLN A 16 6.548 1.051 -6.884 1.00 0.14 H new ATOM 0 HA GLN A 16 4.553 -0.270 -8.635 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.703 0.964 -9.574 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.534 -0.470 -9.003 1.00 0.25 H new ATOM 0 HG2 GLN A 16 7.024 -1.389 -10.983 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.392 -1.556 -10.367 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.236 -1.069 -13.144 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.453 0.447 -13.601 1.00 1.92 H new ATOM 259 N GLU A 17 5.000 -2.523 -7.676 1.00 0.16 N ATOM 260 CA GLU A 17 5.147 -3.807 -7.001 1.00 0.17 C ATOM 261 C GLU A 17 6.505 -4.427 -7.316 1.00 0.19 C ATOM 262 O GLU A 17 6.918 -4.478 -8.476 1.00 0.24 O ATOM 263 CB GLU A 17 4.023 -4.754 -7.431 1.00 0.19 C ATOM 264 CG GLU A 17 3.938 -4.968 -8.935 1.00 0.25 C ATOM 265 CD GLU A 17 2.596 -5.510 -9.372 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.424 -6.747 -9.394 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.708 -4.699 -9.708 1.00 0.41 O ATOM 0 H GLU A 17 4.227 -2.482 -8.340 1.00 0.16 H new ATOM 0 HA GLU A 17 5.084 -3.644 -5.925 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.168 -5.719 -6.944 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.072 -4.358 -7.076 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.127 -4.023 -9.444 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.722 -5.659 -9.245 1.00 0.25 H new ATOM 274 N LYS A 18 7.219 -4.873 -6.292 1.00 0.23 N ATOM 275 CA LYS A 18 8.523 -5.484 -6.515 1.00 0.27 C ATOM 276 C LYS A 18 8.469 -6.997 -6.293 1.00 0.36 C ATOM 277 O LYS A 18 9.297 -7.739 -6.822 1.00 0.47 O ATOM 278 CB LYS A 18 9.588 -4.850 -5.614 1.00 0.33 C ATOM 279 CG LYS A 18 9.644 -3.319 -5.699 1.00 0.32 C ATOM 280 CD LYS A 18 10.673 -2.723 -4.742 1.00 0.43 C ATOM 281 CE LYS A 18 10.168 -2.671 -3.300 1.00 0.53 C ATOM 282 NZ LYS A 18 9.981 -4.025 -2.719 1.00 0.63 N ATOM 0 H LYS A 18 6.926 -4.826 -5.316 1.00 0.23 H new ATOM 0 HA LYS A 18 8.799 -5.301 -7.554 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.395 -5.140 -4.581 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.564 -5.255 -5.882 1.00 0.33 H new ATOM 0 HG2 LYS A 18 9.886 -3.023 -6.720 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.660 -2.909 -5.473 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.588 -3.314 -4.782 1.00 0.43 H new ATOM 0 HD3 LYS A 18 10.930 -1.716 -5.070 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.876 -2.111 -2.689 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.222 -2.130 -3.268 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.141 -3.987 -1.692 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.012 -4.353 -2.907 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.659 -4.685 -3.151 1.00 0.63 H new ATOM 296 N SER A 19 7.494 -7.453 -5.518 1.00 0.38 N ATOM 297 CA SER A 19 7.342 -8.871 -5.242 1.00 0.47 C ATOM 298 C SER A 19 5.896 -9.291 -5.490 1.00 0.34 C ATOM 299 O SER A 19 5.023 -8.435 -5.662 1.00 0.25 O ATOM 300 CB SER A 19 7.740 -9.163 -3.791 1.00 0.62 C ATOM 301 OG SER A 19 6.780 -8.647 -2.886 1.00 0.71 O ATOM 0 H SER A 19 6.797 -6.859 -5.070 1.00 0.38 H new ATOM 0 HA SER A 19 7.993 -9.441 -5.905 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.839 -10.239 -3.647 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.715 -8.723 -3.582 1.00 0.62 H new ATOM 0 HG SER A 19 7.191 -7.946 -2.338 1.00 0.71 H new ATOM 307 N PRO A 20 5.612 -10.607 -5.536 1.00 0.41 N ATOM 308 CA PRO A 20 4.250 -11.119 -5.738 1.00 0.39 C ATOM 309 C PRO A 20 3.307 -10.719 -4.603 1.00 0.30 C ATOM 310 O PRO A 20 2.090 -10.864 -4.713 1.00 0.37 O ATOM 311 CB PRO A 20 4.447 -12.639 -5.760 1.00 0.49 C ATOM 312 CG PRO A 20 5.870 -12.821 -6.142 1.00 0.62 C ATOM 313 CD PRO A 20 6.585 -11.711 -5.439 1.00 0.58 C ATOM 0 HA PRO A 20 3.791 -10.720 -6.643 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.237 -13.081 -4.786 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.779 -13.116 -6.477 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.244 -13.796 -5.830 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.003 -12.759 -7.222 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.813 -11.964 -4.403 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.531 -11.465 -5.922 1.00 0.58 H new ATOM 321 N ALA A 21 3.877 -10.202 -3.520 1.00 0.24 N ATOM 322 CA ALA A 21 3.098 -9.778 -2.370 1.00 0.24 C ATOM 323 C ALA A 21 3.039 -8.261 -2.309 1.00 0.19 C ATOM 324 O ALA A 21 2.755 -7.678 -1.268 1.00 0.30 O ATOM 325 CB ALA A 21 3.686 -10.336 -1.083 1.00 0.39 C ATOM 0 H ALA A 21 4.883 -10.067 -3.418 1.00 0.24 H new ATOM 0 HA ALA A 21 2.086 -10.167 -2.478 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.086 -10.005 -0.235 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.685 -11.425 -1.125 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.709 -9.978 -0.965 1.00 0.39 H new ATOM 331 N GLU A 22 3.305 -7.632 -3.439 1.00 0.22 N ATOM 332 CA GLU A 22 3.289 -6.182 -3.538 1.00 0.16 C ATOM 333 C GLU A 22 2.334 -5.749 -4.633 1.00 0.13 C ATOM 334 O GLU A 22 2.090 -6.501 -5.578 1.00 0.17 O ATOM 335 CB GLU A 22 4.693 -5.640 -3.824 1.00 0.22 C ATOM 336 CG GLU A 22 5.447 -5.208 -2.577 1.00 0.20 C ATOM 337 CD GLU A 22 6.925 -5.465 -2.682 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.571 -4.804 -3.511 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.445 -6.336 -1.957 1.00 0.66 O ATOM 0 H GLU A 22 3.537 -8.108 -4.311 1.00 0.22 H new ATOM 0 HA GLU A 22 2.952 -5.776 -2.584 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.271 -6.407 -4.340 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.614 -4.791 -4.502 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.277 -4.145 -2.403 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.049 -5.740 -1.713 1.00 0.20 H new ATOM 346 N VAL A 23 1.791 -4.548 -4.509 1.00 0.10 N ATOM 347 CA VAL A 23 0.870 -4.030 -5.510 1.00 0.10 C ATOM 348 C VAL A 23 1.294 -2.636 -5.959 1.00 0.11 C ATOM 349 O VAL A 23 1.965 -1.911 -5.225 1.00 0.18 O ATOM 350 CB VAL A 23 -0.597 -4.011 -5.011 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.239 -5.379 -5.165 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.693 -3.533 -3.570 1.00 0.11 C ATOM 0 H VAL A 23 1.971 -3.916 -3.729 1.00 0.10 H new ATOM 0 HA VAL A 23 0.913 -4.709 -6.361 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.143 -3.301 -5.632 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.268 -5.340 -4.808 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.230 -5.669 -6.216 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.680 -6.111 -4.582 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.737 -3.533 -3.255 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.120 -4.200 -2.926 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.291 -2.523 -3.494 1.00 0.11 H new ATOM 362 N THR A 24 0.911 -2.281 -7.173 1.00 0.13 N ATOM 363 CA THR A 24 1.260 -0.991 -7.748 1.00 0.13 C ATOM 364 C THR A 24 0.174 0.051 -7.465 1.00 0.14 C ATOM 365 O THR A 24 -1.018 -0.234 -7.580 1.00 0.19 O ATOM 366 CB THR A 24 1.482 -1.136 -9.271 1.00 0.16 C ATOM 367 OG1 THR A 24 2.490 -2.131 -9.522 1.00 0.21 O ATOM 368 CG2 THR A 24 1.902 0.181 -9.908 1.00 0.17 C ATOM 0 H THR A 24 0.352 -2.874 -7.786 1.00 0.13 H new ATOM 0 HA THR A 24 2.184 -0.647 -7.283 1.00 0.13 H new ATOM 0 HB THR A 24 0.535 -1.440 -9.717 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.061 -2.992 -9.707 1.00 0.21 H new ATOM 0 HG21 THR A 24 2.048 0.037 -10.979 1.00 0.17 H new ATOM 0 HG22 THR A 24 1.125 0.928 -9.745 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.834 0.522 -9.457 1.00 0.17 H new ATOM 376 N MET A 25 0.594 1.257 -7.091 1.00 0.14 N ATOM 377 CA MET A 25 -0.337 2.341 -6.791 1.00 0.15 C ATOM 378 C MET A 25 0.177 3.657 -7.367 1.00 0.15 C ATOM 379 O MET A 25 1.355 3.775 -7.709 1.00 0.18 O ATOM 380 CB MET A 25 -0.537 2.490 -5.279 1.00 0.18 C ATOM 381 CG MET A 25 0.711 2.962 -4.549 1.00 0.20 C ATOM 382 SD MET A 25 0.366 3.652 -2.919 1.00 0.30 S ATOM 383 CE MET A 25 -0.765 2.440 -2.253 1.00 0.56 C ATOM 0 H MET A 25 1.577 1.509 -6.988 1.00 0.14 H new ATOM 0 HA MET A 25 -1.295 2.094 -7.249 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.346 3.197 -5.095 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.851 1.532 -4.865 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.400 2.124 -4.443 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.215 3.715 -5.155 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.995 2.688 -1.217 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.684 2.440 -2.839 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.307 1.452 -2.297 1.00 0.56 H new ATOM 393 N LYS A 26 -0.705 4.644 -7.469 1.00 0.17 N ATOM 394 CA LYS A 26 -0.338 5.950 -8.005 1.00 0.19 C ATOM 395 C LYS A 26 -0.827 7.053 -7.082 1.00 0.18 C ATOM 396 O LYS A 26 -1.844 6.895 -6.407 1.00 0.19 O ATOM 397 CB LYS A 26 -0.920 6.159 -9.413 1.00 0.23 C ATOM 398 CG LYS A 26 -0.430 5.156 -10.451 1.00 0.43 C ATOM 399 CD LYS A 26 -1.338 3.935 -10.524 1.00 0.70 C ATOM 400 CE LYS A 26 -2.734 4.303 -11.000 1.00 1.43 C ATOM 401 NZ LYS A 26 -3.780 3.464 -10.360 1.00 2.63 N ATOM 0 H LYS A 26 -1.682 4.565 -7.187 1.00 0.17 H new ATOM 0 HA LYS A 26 0.749 5.988 -8.073 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.007 6.103 -9.356 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -0.670 7.165 -9.751 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.385 5.636 -11.429 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.584 4.842 -10.204 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.905 3.199 -11.201 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.400 3.467 -9.541 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -2.927 5.353 -10.780 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -2.790 4.189 -12.083 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -4.619 3.428 -10.973 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -3.413 2.501 -10.217 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -4.041 3.875 -9.441 1.00 2.63 H new ATOM 415 N LYS A 27 -0.100 8.164 -7.051 1.00 0.20 N ATOM 416 CA LYS A 27 -0.468 9.299 -6.209 1.00 0.21 C ATOM 417 C LYS A 27 -1.848 9.813 -6.607 1.00 0.20 C ATOM 418 O LYS A 27 -2.115 10.059 -7.787 1.00 0.23 O ATOM 419 CB LYS A 27 0.591 10.417 -6.306 1.00 0.28 C ATOM 420 CG LYS A 27 0.056 11.830 -6.084 1.00 0.30 C ATOM 421 CD LYS A 27 -0.407 12.057 -4.648 1.00 0.43 C ATOM 422 CE LYS A 27 -0.608 13.537 -4.344 1.00 0.98 C ATOM 423 NZ LYS A 27 -1.392 13.748 -3.098 1.00 1.29 N ATOM 0 H LYS A 27 0.749 8.304 -7.599 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.507 8.971 -5.170 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.373 10.221 -5.573 1.00 0.28 H new ATOM 0 HB3 LYS A 27 1.058 10.371 -7.290 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.833 12.553 -6.331 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -0.776 12.012 -6.764 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.341 11.521 -4.479 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.328 11.641 -3.959 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.363 14.023 -4.248 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.121 14.013 -5.180 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.506 14.768 -2.928 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -2.329 13.307 -3.198 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.891 13.317 -2.295 1.00 1.29 H new ATOM 437 N GLY A 28 -2.719 9.959 -5.621 1.00 0.21 N ATOM 438 CA GLY A 28 -4.069 10.437 -5.894 1.00 0.23 C ATOM 439 C GLY A 28 -5.077 9.304 -5.980 1.00 0.23 C ATOM 440 O GLY A 28 -6.218 9.511 -6.388 1.00 0.29 O ATOM 0 H GLY A 28 -2.523 9.758 -4.640 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.372 11.130 -5.109 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.072 10.994 -6.831 1.00 0.23 H new ATOM 444 N ASP A 29 -4.654 8.103 -5.606 1.00 0.21 N ATOM 445 CA ASP A 29 -5.521 6.938 -5.645 1.00 0.22 C ATOM 446 C ASP A 29 -5.956 6.555 -4.240 1.00 0.19 C ATOM 447 O ASP A 29 -5.198 6.713 -3.282 1.00 0.20 O ATOM 448 CB ASP A 29 -4.797 5.756 -6.292 1.00 0.24 C ATOM 449 CG ASP A 29 -5.529 5.215 -7.503 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.752 4.982 -7.415 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.884 5.020 -8.554 1.00 0.80 O ATOM 0 H ASP A 29 -3.710 7.912 -5.271 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.401 7.188 -6.238 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.795 6.066 -6.587 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.681 4.960 -5.557 1.00 0.24 H new ATOM 456 N ILE A 30 -7.178 6.064 -4.120 1.00 0.19 N ATOM 457 CA ILE A 30 -7.706 5.647 -2.831 1.00 0.18 C ATOM 458 C ILE A 30 -7.541 4.137 -2.697 1.00 0.17 C ATOM 459 O ILE A 30 -8.110 3.364 -3.470 1.00 0.23 O ATOM 460 CB ILE A 30 -9.200 6.052 -2.655 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.346 7.541 -2.277 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.874 5.183 -1.599 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.711 8.506 -3.260 1.00 0.22 C ATOM 0 H ILE A 30 -7.824 5.944 -4.900 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.147 6.155 -2.045 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.692 5.895 -3.615 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.406 7.778 -2.189 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.901 7.698 -1.294 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.916 5.483 -1.492 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.827 4.138 -1.904 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.361 5.306 -0.645 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.862 9.529 -2.915 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.643 8.301 -3.332 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.171 8.382 -4.240 1.00 0.22 H new ATOM 475 N LEU A 31 -6.736 3.722 -1.736 1.00 0.15 N ATOM 476 CA LEU A 31 -6.467 2.308 -1.521 1.00 0.15 C ATOM 477 C LEU A 31 -7.215 1.786 -0.306 1.00 0.14 C ATOM 478 O LEU A 31 -7.454 2.519 0.657 1.00 0.17 O ATOM 479 CB LEU A 31 -4.968 2.076 -1.302 1.00 0.16 C ATOM 480 CG LEU A 31 -4.096 1.891 -2.553 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.291 0.509 -3.145 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.365 2.970 -3.595 1.00 0.18 C ATOM 0 H LEU A 31 -6.254 4.345 -1.088 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.804 1.775 -2.410 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.574 2.921 -0.738 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.851 1.192 -0.675 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.056 1.990 -2.243 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.664 0.400 -4.030 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -4.013 -0.245 -2.408 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.337 0.376 -3.423 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.728 2.803 -4.464 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.411 2.930 -3.898 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.148 3.950 -3.169 1.00 0.18 H new ATOM 494 N THR A 32 -7.596 0.528 -0.367 1.00 0.16 N ATOM 495 CA THR A 32 -8.272 -0.124 0.734 1.00 0.16 C ATOM 496 C THR A 32 -7.252 -0.755 1.674 1.00 0.14 C ATOM 497 O THR A 32 -6.404 -1.522 1.232 1.00 0.15 O ATOM 498 CB THR A 32 -9.202 -1.233 0.231 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.788 -0.863 -1.023 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.280 -1.515 1.259 1.00 0.20 C ATOM 0 H THR A 32 -7.446 -0.070 -1.179 1.00 0.16 H new ATOM 0 HA THR A 32 -8.856 0.634 1.255 1.00 0.16 H new ATOM 0 HB THR A 32 -8.617 -2.140 0.082 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.378 -1.581 -1.333 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.935 -2.305 0.892 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.817 -1.833 2.193 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.863 -0.611 1.432 1.00 0.20 H new ATOM 508 N LEU A 33 -7.333 -0.445 2.958 1.00 0.13 N ATOM 509 CA LEU A 33 -6.403 -1.006 3.928 1.00 0.12 C ATOM 510 C LEU A 33 -6.843 -2.405 4.321 1.00 0.13 C ATOM 511 O LEU A 33 -7.998 -2.623 4.695 1.00 0.20 O ATOM 512 CB LEU A 33 -6.310 -0.135 5.178 1.00 0.13 C ATOM 513 CG LEU A 33 -4.969 0.563 5.404 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.965 1.248 6.759 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.802 -0.414 5.314 1.00 0.13 C ATOM 0 H LEU A 33 -8.029 0.188 3.352 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.419 -1.045 3.461 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.090 0.625 5.127 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.526 -0.756 6.047 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.843 1.306 4.616 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -4.006 1.743 6.913 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.765 1.987 6.795 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -5.120 0.506 7.542 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.867 0.120 5.480 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.917 -1.189 6.072 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.787 -0.873 4.325 1.00 0.13 H new ATOM 527 N LEU A 34 -5.930 -3.351 4.229 1.00 0.13 N ATOM 528 CA LEU A 34 -6.227 -4.728 4.570 1.00 0.14 C ATOM 529 C LEU A 34 -5.457 -5.159 5.810 1.00 0.16 C ATOM 530 O LEU A 34 -5.985 -5.871 6.662 1.00 0.19 O ATOM 531 CB LEU A 34 -5.887 -5.633 3.391 1.00 0.15 C ATOM 532 CG LEU A 34 -6.468 -5.185 2.046 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.994 -6.099 0.934 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.992 -5.151 2.101 1.00 0.20 C ATOM 0 H LEU A 34 -4.972 -3.190 3.919 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.291 -4.812 4.791 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.803 -5.694 3.300 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.246 -6.639 3.608 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.113 -4.176 1.838 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.416 -5.767 -0.015 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.906 -6.069 0.878 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.319 -7.119 1.138 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.384 -4.830 1.136 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.370 -6.147 2.333 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.313 -4.452 2.873 1.00 0.20 H new ATOM 546 N ASN A 35 -4.208 -4.723 5.910 1.00 0.15 N ATOM 547 CA ASN A 35 -3.370 -5.070 7.053 1.00 0.17 C ATOM 548 C ASN A 35 -2.319 -3.993 7.287 1.00 0.16 C ATOM 549 O ASN A 35 -1.534 -3.681 6.394 1.00 0.24 O ATOM 550 CB ASN A 35 -2.700 -6.430 6.826 1.00 0.20 C ATOM 551 CG ASN A 35 -1.999 -6.972 8.061 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.404 -6.227 8.838 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.069 -8.281 8.254 1.00 0.56 N ATOM 0 H ASN A 35 -3.753 -4.130 5.216 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.000 -5.136 7.940 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.453 -7.148 6.501 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.975 -6.339 6.017 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.621 -8.701 9.068 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.571 -8.868 7.588 1.00 0.56 H new ATOM 560 N SER A 36 -2.311 -3.430 8.485 1.00 0.17 N ATOM 561 CA SER A 36 -1.364 -2.387 8.835 1.00 0.17 C ATOM 562 C SER A 36 -0.616 -2.747 10.120 1.00 0.21 C ATOM 563 O SER A 36 -0.287 -1.876 10.930 1.00 0.26 O ATOM 564 CB SER A 36 -2.103 -1.056 8.996 1.00 0.21 C ATOM 565 OG SER A 36 -3.364 -1.249 9.611 1.00 0.29 O ATOM 0 H SER A 36 -2.955 -3.681 9.235 1.00 0.17 H new ATOM 0 HA SER A 36 -0.630 -2.291 8.035 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.502 -0.372 9.596 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.238 -0.590 8.020 1.00 0.21 H new ATOM 0 HG SER A 36 -3.818 -0.385 9.705 1.00 0.29 H new ATOM 571 N THR A 37 -0.341 -4.039 10.297 1.00 0.23 N ATOM 572 CA THR A 37 0.367 -4.522 11.482 1.00 0.30 C ATOM 573 C THR A 37 1.846 -4.125 11.439 1.00 0.28 C ATOM 574 O THR A 37 2.574 -4.255 12.423 1.00 0.32 O ATOM 575 CB THR A 37 0.227 -6.056 11.626 1.00 0.36 C ATOM 576 OG1 THR A 37 0.466 -6.460 12.982 1.00 0.44 O ATOM 577 CG2 THR A 37 1.175 -6.808 10.694 1.00 0.37 C ATOM 0 H THR A 37 -0.598 -4.770 9.634 1.00 0.23 H new ATOM 0 HA THR A 37 -0.090 -4.052 12.353 1.00 0.30 H new ATOM 0 HB THR A 37 -0.795 -6.309 11.345 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.202 -5.932 13.356 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.042 -7.881 10.829 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.955 -6.542 9.660 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.205 -6.538 10.927 1.00 0.37 H new ATOM 585 N ASN A 38 2.268 -3.615 10.295 1.00 0.22 N ATOM 586 CA ASN A 38 3.638 -3.189 10.086 1.00 0.21 C ATOM 587 C ASN A 38 3.645 -1.666 9.962 1.00 0.20 C ATOM 588 O ASN A 38 2.639 -1.091 9.565 1.00 0.23 O ATOM 589 CB ASN A 38 4.169 -3.873 8.817 1.00 0.21 C ATOM 590 CG ASN A 38 5.674 -3.759 8.627 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.318 -2.841 9.131 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.242 -4.691 7.876 1.00 0.27 N ATOM 0 H ASN A 38 1.666 -3.485 9.482 1.00 0.22 H new ATOM 0 HA ASN A 38 4.286 -3.470 10.917 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.897 -4.928 8.846 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.671 -3.440 7.949 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.246 -4.662 7.699 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.675 -5.438 7.474 1.00 0.27 H new ATOM 599 N LYS A 39 4.737 -1.003 10.324 1.00 0.20 N ATOM 600 CA LYS A 39 4.779 0.455 10.238 1.00 0.23 C ATOM 601 C LYS A 39 5.564 0.931 9.020 1.00 0.18 C ATOM 602 O LYS A 39 5.632 2.129 8.749 1.00 0.25 O ATOM 603 CB LYS A 39 5.358 1.081 11.513 1.00 0.38 C ATOM 604 CG LYS A 39 6.769 0.635 11.865 1.00 1.06 C ATOM 605 CD LYS A 39 7.545 1.742 12.562 1.00 1.56 C ATOM 606 CE LYS A 39 7.978 2.821 11.580 1.00 2.65 C ATOM 607 NZ LYS A 39 9.177 3.556 12.055 1.00 3.36 N ATOM 0 H LYS A 39 5.590 -1.439 10.673 1.00 0.20 H new ATOM 0 HA LYS A 39 3.747 0.787 10.129 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.353 2.165 11.402 1.00 0.38 H new ATOM 0 HB3 LYS A 39 4.699 0.843 12.348 1.00 0.38 H new ATOM 0 HG2 LYS A 39 6.724 -0.242 12.511 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.294 0.336 10.958 1.00 1.06 H new ATOM 0 HD2 LYS A 39 6.927 2.185 13.343 1.00 1.56 H new ATOM 0 HD3 LYS A 39 8.423 1.320 13.052 1.00 1.56 H new ATOM 0 HE2 LYS A 39 8.191 2.366 10.613 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.158 3.523 11.429 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.438 4.281 11.357 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.967 4.012 12.966 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 9.967 2.891 12.175 1.00 3.36 H new ATOM 621 N ASP A 40 6.154 0.001 8.287 1.00 0.17 N ATOM 622 CA ASP A 40 6.922 0.357 7.101 1.00 0.16 C ATOM 623 C ASP A 40 6.169 -0.064 5.844 1.00 0.13 C ATOM 624 O ASP A 40 6.252 0.587 4.800 1.00 0.14 O ATOM 625 CB ASP A 40 8.306 -0.309 7.124 1.00 0.22 C ATOM 626 CG ASP A 40 9.183 0.142 8.284 1.00 0.39 C ATOM 627 OD1 ASP A 40 8.980 -0.349 9.416 1.00 0.64 O ATOM 628 OD2 ASP A 40 10.103 0.962 8.064 1.00 0.56 O ATOM 0 H ASP A 40 6.118 -0.998 8.488 1.00 0.17 H new ATOM 0 HA ASP A 40 7.058 1.438 7.096 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.178 -1.390 7.176 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.819 -0.093 6.187 1.00 0.22 H new ATOM 633 N TRP A 41 5.404 -1.140 5.966 1.00 0.11 N ATOM 634 CA TRP A 41 4.640 -1.684 4.849 1.00 0.11 C ATOM 635 C TRP A 41 3.193 -1.947 5.249 1.00 0.10 C ATOM 636 O TRP A 41 2.929 -2.524 6.303 1.00 0.13 O ATOM 637 CB TRP A 41 5.271 -2.994 4.374 1.00 0.11 C ATOM 638 CG TRP A 41 6.660 -2.836 3.839 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.821 -2.890 4.554 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.034 -2.598 2.477 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.893 -2.706 3.717 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.437 -2.524 2.440 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.322 -2.442 1.283 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.140 -2.305 1.259 1.00 0.22 C ATOM 645 CZ3 TRP A 41 7.020 -2.221 0.115 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.417 -2.157 0.108 1.00 0.20 C ATOM 0 H TRP A 41 5.295 -1.659 6.837 1.00 0.11 H new ATOM 0 HA TRP A 41 4.655 -0.949 4.044 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.290 -3.700 5.205 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.641 -3.430 3.599 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.887 -3.053 5.620 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.873 -2.705 4.001 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.243 -2.494 1.276 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.219 -2.254 1.252 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.479 -2.095 -0.811 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.935 -1.987 -0.825 1.00 0.20 H new ATOM 657 N TRP A 42 2.265 -1.527 4.402 1.00 0.09 N ATOM 658 CA TRP A 42 0.842 -1.725 4.649 1.00 0.10 C ATOM 659 C TRP A 42 0.220 -2.498 3.495 1.00 0.11 C ATOM 660 O TRP A 42 0.462 -2.179 2.331 1.00 0.12 O ATOM 661 CB TRP A 42 0.121 -0.376 4.813 1.00 0.10 C ATOM 662 CG TRP A 42 0.272 0.230 6.179 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.047 -0.235 7.192 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.372 1.410 6.683 1.00 0.12 C ATOM 665 NE1 TRP A 42 0.932 0.578 8.291 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.068 1.596 8.002 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.270 2.326 6.147 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.363 2.658 8.790 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.703 3.384 6.929 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.246 3.540 8.236 1.00 0.19 C ATOM 0 H TRP A 42 2.474 -1.042 3.529 1.00 0.09 H new ATOM 0 HA TRP A 42 0.731 -2.293 5.573 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.506 0.324 4.071 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.939 -0.513 4.602 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.666 -1.119 7.140 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.414 0.444 9.180 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.626 2.214 5.133 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 -0.012 2.781 9.804 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.404 4.097 6.521 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.597 4.376 8.823 1.00 0.19 H new ATOM 681 N LYS A 43 -0.562 -3.521 3.807 1.00 0.12 N ATOM 682 CA LYS A 43 -1.217 -4.299 2.770 1.00 0.15 C ATOM 683 C LYS A 43 -2.514 -3.616 2.384 1.00 0.12 C ATOM 684 O LYS A 43 -3.364 -3.361 3.236 1.00 0.13 O ATOM 685 CB LYS A 43 -1.506 -5.739 3.213 1.00 0.22 C ATOM 686 CG LYS A 43 -2.121 -6.576 2.091 1.00 0.27 C ATOM 687 CD LYS A 43 -2.383 -8.031 2.491 1.00 0.43 C ATOM 688 CE LYS A 43 -2.538 -8.228 3.995 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.727 -9.661 4.337 1.00 1.83 N ATOM 0 H LYS A 43 -0.756 -3.828 4.760 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.541 -4.353 1.917 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.580 -6.207 3.548 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.183 -5.726 4.067 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.060 -6.118 1.779 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.455 -6.558 1.228 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.287 -8.380 1.991 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.561 -8.652 2.134 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.656 -7.844 4.507 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.391 -7.651 4.353 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.829 -9.761 5.367 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.583 -10.020 3.867 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.901 -10.206 4.016 1.00 1.83 H new ATOM 703 N VAL A 44 -2.654 -3.316 1.107 1.00 0.12 N ATOM 704 CA VAL A 44 -3.834 -2.648 0.600 1.00 0.12 C ATOM 705 C VAL A 44 -4.362 -3.363 -0.635 1.00 0.12 C ATOM 706 O VAL A 44 -3.759 -4.326 -1.114 1.00 0.17 O ATOM 707 CB VAL A 44 -3.541 -1.173 0.251 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.254 -0.362 1.508 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.380 -1.079 -0.724 1.00 0.17 C ATOM 0 H VAL A 44 -1.955 -3.528 0.395 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.587 -2.676 1.387 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.427 -0.753 -0.225 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.051 0.673 1.234 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.119 -0.399 2.170 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.387 -0.779 2.020 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.187 -0.032 -0.960 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.491 -1.520 -0.274 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.629 -1.617 -1.639 1.00 0.17 H new ATOM 719 N GLU A 45 -5.493 -2.898 -1.139 1.00 0.13 N ATOM 720 CA GLU A 45 -6.100 -3.492 -2.317 1.00 0.16 C ATOM 721 C GLU A 45 -6.496 -2.430 -3.332 1.00 0.16 C ATOM 722 O GLU A 45 -7.159 -1.446 -2.993 1.00 0.18 O ATOM 723 CB GLU A 45 -7.346 -4.295 -1.930 1.00 0.27 C ATOM 724 CG GLU A 45 -8.036 -4.946 -3.117 1.00 0.40 C ATOM 725 CD GLU A 45 -9.483 -5.289 -2.834 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.226 -4.402 -2.369 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.881 -6.450 -3.088 1.00 0.93 O ATOM 0 H GLU A 45 -6.010 -2.109 -0.749 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.358 -4.152 -2.766 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.064 -5.067 -1.215 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.052 -3.636 -1.425 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -7.987 -4.274 -3.974 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.499 -5.854 -3.392 1.00 0.40 H new ATOM 734 N VAL A 46 -6.067 -2.629 -4.570 1.00 0.18 N ATOM 735 CA VAL A 46 -6.414 -1.729 -5.659 1.00 0.21 C ATOM 736 C VAL A 46 -7.225 -2.485 -6.674 1.00 0.24 C ATOM 737 O VAL A 46 -6.698 -3.395 -7.297 1.00 0.25 O ATOM 738 CB VAL A 46 -5.209 -1.156 -6.419 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.168 0.353 -6.296 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.915 -1.810 -5.980 1.00 0.26 C ATOM 0 H VAL A 46 -5.474 -3.412 -4.846 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.949 -0.901 -5.193 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.327 -1.390 -7.477 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.307 0.739 -6.841 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -6.082 0.777 -6.713 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.086 0.630 -5.245 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -3.083 -1.381 -6.538 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.764 -1.639 -4.914 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.966 -2.882 -6.172 1.00 0.26 H new ATOM 750 N ASN A 47 -8.489 -2.101 -6.810 1.00 0.31 N ATOM 751 CA ASN A 47 -9.459 -2.685 -7.747 1.00 0.40 C ATOM 752 C ASN A 47 -9.714 -4.174 -7.512 1.00 0.46 C ATOM 753 O ASN A 47 -10.852 -4.605 -7.315 1.00 0.94 O ATOM 754 CB ASN A 47 -9.076 -2.395 -9.218 1.00 0.46 C ATOM 755 CG ASN A 47 -7.806 -3.056 -9.758 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.804 -4.239 -10.098 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.724 -2.290 -9.879 1.00 0.88 N ATOM 0 H ASN A 47 -8.888 -1.346 -6.252 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.407 -2.187 -7.543 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.910 -2.701 -9.850 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.969 -1.316 -9.332 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.863 -2.680 -10.262 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.756 -1.313 -9.589 1.00 0.88 H new ATOM 764 N ASP A 48 -8.656 -4.930 -7.537 1.00 0.33 N ATOM 765 CA ASP A 48 -8.704 -6.388 -7.335 1.00 0.32 C ATOM 766 C ASP A 48 -7.328 -6.938 -6.965 1.00 0.28 C ATOM 767 O ASP A 48 -7.182 -8.107 -6.612 1.00 0.33 O ATOM 768 CB ASP A 48 -9.198 -7.087 -8.609 1.00 0.38 C ATOM 769 CG ASP A 48 -9.361 -8.589 -8.440 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.124 -9.023 -7.554 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.723 -9.344 -9.200 1.00 0.52 O ATOM 0 H ASP A 48 -7.716 -4.569 -7.698 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.395 -6.585 -6.516 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.154 -6.655 -8.906 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.495 -6.893 -9.419 1.00 0.38 H new ATOM 776 N ARG A 49 -6.323 -6.088 -7.028 1.00 0.23 N ATOM 777 CA ARG A 49 -4.965 -6.500 -6.728 1.00 0.21 C ATOM 778 C ARG A 49 -4.654 -6.268 -5.258 1.00 0.19 C ATOM 779 O ARG A 49 -4.629 -5.128 -4.791 1.00 0.30 O ATOM 780 CB ARG A 49 -3.962 -5.738 -7.608 1.00 0.25 C ATOM 781 CG ARG A 49 -4.128 -5.953 -9.114 1.00 0.31 C ATOM 782 CD ARG A 49 -3.905 -7.405 -9.521 1.00 0.35 C ATOM 783 NE ARG A 49 -5.119 -8.221 -9.423 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.116 -9.555 -9.462 1.00 0.46 C ATOM 785 NH1 ARG A 49 -3.967 -10.215 -9.556 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.255 -10.229 -9.394 1.00 0.51 N ATOM 0 H ARG A 49 -6.421 -5.106 -7.285 1.00 0.23 H new ATOM 0 HA ARG A 49 -4.875 -7.565 -6.942 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.052 -4.673 -7.396 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -2.953 -6.035 -7.323 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.129 -5.644 -9.414 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.424 -5.316 -9.649 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.535 -7.436 -10.546 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.130 -7.839 -8.889 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.014 -7.743 -9.319 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.086 -9.702 -9.598 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -3.965 -11.235 -9.586 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.140 -9.728 -9.311 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.247 -11.249 -9.424 1.00 0.51 H new ATOM 800 N GLN A 50 -4.441 -7.354 -4.531 1.00 0.15 N ATOM 801 CA GLN A 50 -4.119 -7.282 -3.116 1.00 0.14 C ATOM 802 C GLN A 50 -2.620 -7.435 -2.906 1.00 0.12 C ATOM 803 O GLN A 50 -1.989 -8.308 -3.506 1.00 0.18 O ATOM 804 CB GLN A 50 -4.848 -8.379 -2.339 1.00 0.18 C ATOM 805 CG GLN A 50 -6.322 -8.097 -2.100 1.00 0.24 C ATOM 806 CD GLN A 50 -6.967 -9.101 -1.161 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.171 -9.696 -0.283 1.00 1.21 O flip ATOM 808 NE2 GLN A 50 -8.174 -9.347 -1.229 1.00 1.19 N flip ATOM 0 H GLN A 50 -4.486 -8.303 -4.903 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.441 -6.308 -2.748 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.753 -9.319 -2.883 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.355 -8.516 -1.377 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.433 -7.095 -1.686 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.849 -8.108 -3.054 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.754 -8.868 -1.918 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.592 -10.029 -0.596 1.00 1.19 H new ATOM 817 N GLY A 51 -2.054 -6.588 -2.064 1.00 0.10 N ATOM 818 CA GLY A 51 -0.633 -6.664 -1.776 1.00 0.10 C ATOM 819 C GLY A 51 -0.136 -5.530 -0.918 1.00 0.09 C ATOM 820 O GLY A 51 -0.909 -4.685 -0.480 1.00 0.11 O ATOM 0 H GLY A 51 -2.551 -5.846 -1.572 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.421 -7.609 -1.275 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.079 -6.670 -2.715 1.00 0.10 H new ATOM 824 N PHE A 52 1.156 -5.512 -0.682 1.00 0.09 N ATOM 825 CA PHE A 52 1.767 -4.530 0.194 1.00 0.09 C ATOM 826 C PHE A 52 2.322 -3.315 -0.529 1.00 0.09 C ATOM 827 O PHE A 52 2.759 -3.389 -1.680 1.00 0.09 O ATOM 828 CB PHE A 52 2.895 -5.191 0.977 1.00 0.11 C ATOM 829 CG PHE A 52 2.419 -6.137 2.038 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.834 -7.345 1.697 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.564 -5.817 3.378 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.406 -8.218 2.673 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.135 -6.688 4.361 1.00 0.16 C ATOM 834 CZ PHE A 52 1.556 -7.892 4.007 1.00 0.19 C ATOM 0 H PHE A 52 1.815 -6.175 -1.090 1.00 0.09 H new ATOM 0 HA PHE A 52 0.974 -4.170 0.850 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.539 -5.732 0.283 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.506 -4.416 1.441 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.712 -7.605 0.656 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.017 -4.877 3.657 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.953 -9.158 2.395 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.252 -6.429 5.403 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.221 -8.577 4.772 1.00 0.19 H new ATOM 844 N VAL A 53 2.269 -2.194 0.179 1.00 0.10 N ATOM 845 CA VAL A 53 2.794 -0.923 -0.285 1.00 0.10 C ATOM 846 C VAL A 53 3.444 -0.212 0.898 1.00 0.10 C ATOM 847 O VAL A 53 3.149 -0.528 2.051 1.00 0.10 O ATOM 848 CB VAL A 53 1.697 -0.004 -0.879 1.00 0.11 C ATOM 849 CG1 VAL A 53 0.963 -0.696 -2.005 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.716 0.440 0.196 1.00 0.11 C ATOM 0 H VAL A 53 1.852 -2.145 1.108 1.00 0.10 H new ATOM 0 HA VAL A 53 3.512 -1.128 -1.079 1.00 0.10 H new ATOM 0 HB VAL A 53 2.189 0.881 -1.281 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.198 -0.030 -2.405 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.668 -0.954 -2.795 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.492 -1.604 -1.628 1.00 0.12 H new ATOM 0 HG21 VAL A 53 -0.043 1.084 -0.248 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.238 -0.435 0.636 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.250 0.990 0.971 1.00 0.11 H new ATOM 860 N PRO A 54 4.359 0.726 0.642 1.00 0.10 N ATOM 861 CA PRO A 54 5.024 1.481 1.704 1.00 0.11 C ATOM 862 C PRO A 54 4.027 2.280 2.535 1.00 0.10 C ATOM 863 O PRO A 54 3.214 3.027 1.990 1.00 0.10 O ATOM 864 CB PRO A 54 5.946 2.437 0.940 1.00 0.11 C ATOM 865 CG PRO A 54 6.137 1.795 -0.387 1.00 0.12 C ATOM 866 CD PRO A 54 4.838 1.114 -0.691 1.00 0.12 C ATOM 0 HA PRO A 54 5.547 0.829 2.404 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.497 3.426 0.841 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.897 2.569 1.457 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.381 2.535 -1.150 1.00 0.12 H new ATOM 0 HG3 PRO A 54 6.959 1.080 -0.363 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.139 1.782 -1.194 1.00 0.12 H new ATOM 0 HD3 PRO A 54 4.976 0.249 -1.340 1.00 0.12 H new ATOM 874 N ALA A 55 4.091 2.129 3.851 1.00 0.11 N ATOM 875 CA ALA A 55 3.198 2.857 4.747 1.00 0.11 C ATOM 876 C ALA A 55 3.471 4.353 4.654 1.00 0.12 C ATOM 877 O ALA A 55 2.602 5.175 4.923 1.00 0.16 O ATOM 878 CB ALA A 55 3.384 2.382 6.173 1.00 0.12 C ATOM 0 H ALA A 55 4.750 1.510 4.323 1.00 0.11 H new ATOM 0 HA ALA A 55 2.168 2.666 4.446 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.712 2.933 6.831 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.159 1.317 6.234 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.415 2.553 6.482 1.00 0.12 H new ATOM 884 N ALA A 56 4.697 4.693 4.263 1.00 0.12 N ATOM 885 CA ALA A 56 5.107 6.086 4.105 1.00 0.15 C ATOM 886 C ALA A 56 4.566 6.657 2.801 1.00 0.14 C ATOM 887 O ALA A 56 4.693 7.849 2.523 1.00 0.17 O ATOM 888 CB ALA A 56 6.625 6.192 4.130 1.00 0.17 C ATOM 0 H ALA A 56 5.429 4.016 4.048 1.00 0.12 H new ATOM 0 HA ALA A 56 4.697 6.663 4.934 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.919 7.235 4.011 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.000 5.815 5.081 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.044 5.602 3.315 1.00 0.17 H new ATOM 894 N TYR A 57 3.961 5.791 2.004 1.00 0.12 N ATOM 895 CA TYR A 57 3.399 6.188 0.718 1.00 0.12 C ATOM 896 C TYR A 57 1.888 6.243 0.807 1.00 0.12 C ATOM 897 O TYR A 57 1.205 6.482 -0.185 1.00 0.13 O ATOM 898 CB TYR A 57 3.781 5.190 -0.378 1.00 0.11 C ATOM 899 CG TYR A 57 5.178 5.352 -0.929 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.281 5.441 -0.089 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.390 5.400 -2.299 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.553 5.577 -0.599 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.662 5.532 -2.818 1.00 0.14 C ATOM 904 CZ TYR A 57 7.740 5.623 -1.963 1.00 0.14 C ATOM 905 OH TYR A 57 9.011 5.750 -2.469 1.00 0.17 O ATOM 0 H TYR A 57 3.845 4.802 2.225 1.00 0.12 H new ATOM 0 HA TYR A 57 3.800 7.170 0.470 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.678 4.180 0.019 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.070 5.284 -1.198 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.139 5.403 0.981 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.546 5.333 -2.970 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.400 5.647 0.067 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.812 5.564 -3.887 1.00 0.14 H new ATOM 0 HH TYR A 57 9.664 5.513 -1.777 1.00 0.17 H new ATOM 915 N VAL A 58 1.373 6.037 2.002 1.00 0.13 N ATOM 916 CA VAL A 58 -0.057 6.014 2.204 1.00 0.13 C ATOM 917 C VAL A 58 -0.435 6.679 3.532 1.00 0.16 C ATOM 918 O VAL A 58 0.318 6.616 4.501 1.00 0.19 O ATOM 919 CB VAL A 58 -0.541 4.548 2.135 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.244 4.114 3.401 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.427 4.327 0.921 1.00 0.12 C ATOM 0 H VAL A 58 1.925 5.883 2.846 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.552 6.587 1.420 1.00 0.13 H new ATOM 0 HB VAL A 58 0.347 3.924 2.035 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.565 3.077 3.302 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.561 4.204 4.246 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.114 4.748 3.570 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.755 3.288 0.894 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.297 4.981 0.982 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.865 4.554 0.015 1.00 0.12 H new ATOM 931 N LYS A 59 -1.587 7.338 3.562 1.00 0.16 N ATOM 932 CA LYS A 59 -2.046 8.025 4.770 1.00 0.21 C ATOM 933 C LYS A 59 -3.525 7.741 5.037 1.00 0.17 C ATOM 934 O LYS A 59 -4.332 7.693 4.104 1.00 0.16 O ATOM 935 CB LYS A 59 -1.797 9.547 4.631 1.00 0.28 C ATOM 936 CG LYS A 59 -2.963 10.429 5.070 1.00 0.25 C ATOM 937 CD LYS A 59 -3.643 11.086 3.875 1.00 0.43 C ATOM 938 CE LYS A 59 -5.091 11.455 4.172 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.207 12.517 5.205 1.00 0.53 N ATOM 0 H LYS A 59 -2.222 7.413 2.767 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.480 7.648 5.622 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.918 9.812 5.218 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.564 9.769 3.590 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.689 9.829 5.619 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.603 11.198 5.754 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.091 11.983 3.592 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.610 10.409 3.022 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.572 11.792 3.254 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.628 10.567 4.506 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.211 12.732 5.371 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.772 12.189 6.091 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.719 13.375 4.877 1.00 0.53 H new ATOM 953 N LYS A 60 -3.862 7.524 6.311 1.00 0.18 N ATOM 954 CA LYS A 60 -5.252 7.275 6.718 1.00 0.18 C ATOM 955 C LYS A 60 -6.138 8.415 6.243 1.00 0.20 C ATOM 956 O LYS A 60 -5.821 9.586 6.454 1.00 0.25 O ATOM 957 CB LYS A 60 -5.408 7.176 8.253 1.00 0.20 C ATOM 958 CG LYS A 60 -5.684 5.787 8.825 1.00 0.59 C ATOM 959 CD LYS A 60 -4.561 4.818 8.534 1.00 0.19 C ATOM 960 CE LYS A 60 -4.458 3.746 9.616 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.721 2.975 9.755 1.00 0.84 N ATOM 0 H LYS A 60 -3.193 7.515 7.081 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.543 6.325 6.270 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.497 7.559 8.713 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.220 7.837 8.556 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.828 5.861 9.903 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.613 5.401 8.406 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.727 4.346 7.566 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.618 5.361 8.466 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.642 3.065 9.376 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.212 4.215 10.569 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -6.252 3.324 10.579 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.296 3.094 8.897 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.500 1.967 9.887 1.00 0.84 H new ATOM 975 N LEU A 61 -7.246 8.076 5.617 1.00 0.22 N ATOM 976 CA LEU A 61 -8.168 9.087 5.120 1.00 0.27 C ATOM 977 C LEU A 61 -9.145 9.510 6.205 1.00 0.42 C ATOM 978 O LEU A 61 -9.709 10.606 6.154 1.00 0.54 O ATOM 979 CB LEU A 61 -8.942 8.568 3.903 1.00 0.24 C ATOM 980 CG LEU A 61 -8.170 8.558 2.584 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.836 7.619 1.592 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.076 9.959 1.996 1.00 0.26 C ATOM 0 H LEU A 61 -7.533 7.114 5.439 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.578 9.953 4.820 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.278 7.553 4.114 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.836 9.179 3.776 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.159 8.204 2.786 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.276 7.621 0.657 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.853 6.609 2.002 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.857 7.952 1.405 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.522 9.923 1.058 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.079 10.344 1.811 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.560 10.614 2.698 1.00 0.26 H new ATOM 1081 N PRO B 6 11.101 0.476 2.990 1.00 0.27 N ATOM 1082 CA PRO B 6 10.531 0.884 1.702 1.00 0.25 C ATOM 1083 C PRO B 6 11.408 1.908 0.979 1.00 0.23 C ATOM 1084 O PRO B 6 12.251 2.563 1.600 1.00 0.29 O ATOM 1085 CB PRO B 6 9.180 1.505 2.082 1.00 0.38 C ATOM 1086 CG PRO B 6 9.305 1.863 3.522 1.00 0.50 C ATOM 1087 CD PRO B 6 10.234 0.850 4.119 1.00 0.44 C ATOM 0 HA PRO B 6 10.445 0.044 1.012 1.00 0.25 H new ATOM 0 HB2 PRO B 6 8.966 2.385 1.475 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.364 0.801 1.921 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.699 2.872 3.641 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.333 1.840 4.016 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.808 1.269 4.945 1.00 0.44 H new ATOM 0 HD3 PRO B 6 9.692 -0.010 4.512 1.00 0.44 H new ATOM 1095 N PRO B 7 11.225 2.055 -0.343 1.00 0.31 N ATOM 1096 CA PRO B 7 12.001 3.004 -1.152 1.00 0.38 C ATOM 1097 C PRO B 7 11.808 4.450 -0.691 1.00 0.30 C ATOM 1098 O PRO B 7 10.749 4.804 -0.161 1.00 0.32 O ATOM 1099 CB PRO B 7 11.448 2.812 -2.570 1.00 0.54 C ATOM 1100 CG PRO B 7 10.121 2.162 -2.386 1.00 0.61 C ATOM 1101 CD PRO B 7 10.251 1.312 -1.159 1.00 0.47 C ATOM 0 HA PRO B 7 13.073 2.820 -1.076 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.351 3.766 -3.087 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.111 2.190 -3.171 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.334 2.906 -2.265 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.857 1.558 -3.254 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.297 1.198 -0.644 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.606 0.310 -1.398 1.00 0.47 H new